3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile

C13H21NO — CID 79855377

IUPAC3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
SMILESCC(C)CC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C13H21NO/c1-10(2)8-13(9-14)7-5-6-12(3,4)11(13)15/h10H,5-8H2,1-4H3
InChIKeyWTRFVSIDLJQOCA-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.32
Rot. Bonds2

About 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile

3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile (PubChem CID 79855377) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
PubChem CID79855377
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile
SMILESCC(C)CC1(C#N)CCCC(C)(C)C1=O
InChIInChI=1S/C13H21NO/c1-10(2)8-13(9-14)7-5-6-12(3,4)11(13)15/h10H,5-8H2,1-4H3
InChIKeyWTRFVSIDLJQOCA-UHFFFAOYSA-N
XLogP3.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile (CID 79855377) is 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile is CC(C)CC1(C#N)CCCC(C)(C)C1=O.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile?
The InChIKey is WTRFVSIDLJQOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-10(2)8-13(9-14)7-5-6-12(3,4)11(13)15/h10H,5-8H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile?
3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylpropyl)-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 79855377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).